Phthalic acid, di-C7-9-branched & linear esters (Predicted)

Basic Info

FADB-China IDP1293
Molecular NamePhthalic acid, di-C7-9-branched & linear esters
Basis for prediction DEHP
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6596
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9312
Similarity (based on MCS)0.7500
2D StructureNo image
SMILESCCC(CC)C(C)COC(=O)c1ccccc1C(=O)OCC(C)C(CC)CC
CFM-ID 3.0 (Copy SMILES to the website's input box)URL Link
Update DateJul 30, 2019 14:16

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9527
Human Intestinal AbsorptionHIA+0.9843
Caco-2 PermeabilityCaco2+0.6926
P-glycoprotein SubstrateSubstrate0.5000
P-glycoprotein InhibitorNon-inhibitor0.7047
Non-inhibitor0.8273
Renal Organic Cation TransporterNon-inhibitor0.8926
Distribution
Subcellular localizationMitochondria0.8398
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8431
CYP450 2D6 SubstrateNon-substrate0.8743
CYP450 3A4 SubstrateNon-substrate0.6294
CYP450 1A2 InhibitorNon-inhibitor0.5578
CYP450 2C9 InhibitorNon-inhibitor0.7196
CYP450 2D6 InhibitorNon-inhibitor0.8833
CYP450 2C19 InhibitorNon-inhibitor0.7031
CYP450 3A4 InhibitorNon-inhibitor0.8191
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6080
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9678
Non-inhibitor0.8558
AMES ToxicityNon AMES toxic0.8476
CarcinogensNon-carcinogens0.5604
Fish ToxicityHigh FHMT0.9929
Tetrahymena Pyriformis ToxicityHigh TPT0.9882
Honey Bee ToxicityHigh HBT0.6081
BiodegradationReady biodegradable0.5575
Acute Oral ToxicityIV0.5907
Carcinogenicity (Three-class)Warning0.4755

ADMET -- Regression

Model Value Unit
Aqueous solubility-5.1349LogS
Caco-2 Permeability1.0412LogPapp, cm/s
Rat Acute Toxicity1.2095LD50, mol/kg
Fish Toxicity0.8873pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.3286pIGC50, ug/L

References

TitleData Sources
Source OECD HPV Chemicals
PubChem LinkURL Link